[4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate

C26H35NO3S — CID 137448561

IUPAC[4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate
SMILESCSc1ccc2c(c1)CN(C(C)(C)CCc1ccc(OC(C)=O)c(OC(C)(C)C)c1)C2
InChIInChI=1S/C26H35NO3S/c1-18(28)29-23-11-8-19(14-24(23)30-25(2,3)4)12-13-26(5,6)27-16-20-9-10-22(31-7)15-21(20)17-27/h8-11,14-15H,12-13,16-17H2,1-7H3
InChIKeyGQODZJANDDMKQF-UHFFFAOYSA-N
MW441.64 g/mol
LogP6.24
Rot. Bonds7

About [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate

[4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate (PubChem CID 137448561) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate
PubChem CID137448561
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name[4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate
SMILESCSc1ccc2c(c1)CN(C(C)(C)CCc1ccc(OC(C)=O)c(OC(C)(C)C)c1)C2
InChIInChI=1S/C26H35NO3S/c1-18(28)29-23-11-8-19(14-24(23)30-25(2,3)4)12-13-26(5,6)27-16-20-9-10-22(31-7)15-21(20)17-27/h8-11,14-15H,12-13,16-17H2,1-7H3
InChIKeyGQODZJANDDMKQF-UHFFFAOYSA-N
XLogP6.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
The IUPAC name of [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate (CID 137448561) is [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate.
What is the SMILES notation for [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
The canonical SMILES for [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate is CSc1ccc2c(c1)CN(C(C)(C)CCc1ccc(OC(C)=O)c(OC(C)(C)C)c1)C2.
What is the InChIKey of [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
The InChIKey is GQODZJANDDMKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-18(28)29-23-11-8-19(14-24(23)30-25(2,3)4)12-13-26(5,6)27-16-20-9-10-22(31-7)15-21(20)17-27/h8-11,14-15H,12-13,16-17H2,1-7H3.
What are the key properties of [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
[4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate has a molecular weight of 441.64 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-3-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate is sourced from PubChem (CID 137448561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).